EMMA: A software package for markov model building and analysis

Martin Senne, Benjamin Trendelkamp-Schroer, Antonia S.J.S. Mey, Christof Schütte, Frank Noé*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

Abstract

The study of folding and conformational changes of macromolecules by molecular dynamics simulations often requires the generation of large amounts of simulation data that are difficult to analyze. Markov (state) models (MSMs) address this challenge by providing a systematic way to decompose the state space of the molecular system into substates and to estimate a transition matrix containing the transition probabilities between these substates. This transition matrix can be analyzed to reveal the metastable, i.e., long-living, states of the system, its slowest relaxation time scales, and transition pathways and rates, e.g., from unfolded to folded, or from dissociated to bound states. Markov models can also be used to calculate spectroscopic data and thus serve as a way to reconcile experimental and simulation data. To reduce the technical burden of constructing, validating, and analyzing such MSMs, we provide the software framework EMMA that is freely available at https://simtk.org/home/emma.

Original languageEnglish
Pages (from-to)2223-2238
Number of pages16
JournalJournal of Chemical Theory and Computation
Volume8
Issue number7
Early online date18 Jun 2012
DOIs
Publication statusPublished - 10 Jul 2012

Fingerprint

Dive into the research topics of 'EMMA: A software package for markov model building and analysis'. Together they form a unique fingerprint.

Cite this